methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C32H42N4O9 — CID 101235512

About methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 101235512) has the molecular formula C32H42N4O9 and a molecular weight of 626.71 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• PubChem CID: 101235512
• Molecular Formula: C32H42N4O9
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.30
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]12CO[C@H]1[C@@H](O)[C@H](CNC(=O)[C@@H](N)Cc1ccc(O)cc1)O2
• InChI: InChI=1S/C32H42N4O9/c1-18(2)13-24(30(41)43-3)35-29(40)23(15-19-7-5-4-6-8-19)36-31(42)32-17-44-27(32)26(38)25(45-32)16-34-28(39)22(33)14-20-9-11-21(37)12-10-20/h4-12,18,22-27,37-38H,13-17,33H2,1-3H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23-,24-,25-,26-,27-,32-/m0/s1
• InChIKey: JIUMBCFOGOPORK-LXLHFRQCSA-N
• XLogP: -0.29
• TPSA: 198.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 101235512) is methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]12CO[C@H]1[C@@H](O)[C@H](CNC(=O)[C@@H](N)Cc1ccc(O)cc1)O2.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The InChIKey is JIUMBCFOGOPORK-LXLHFRQCSA-N. The full InChI is InChI=1S/C32H42N4O9/c1-18(2)13-24(30(41)43-3)35-29(40)23(15-19-7-5-4-6-8-19)36-31(42)32-17-44-27(32)26(38)25(45-32)16-34-28(39)22(33)14-20-9-11-21(37)12-10-20/h4-12,18,22-27,37-38H,13-17,33H2,1-3H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23-,24-,25-,26-,27-,32-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 626.71 g/mol, XLogP of -0.29, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 101235512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).